2-amino-4-methylsulfanylbutanenitrile;hydrate

C5H12N2OS — CID 141354426

IUPAC2-amino-4-methylsulfanylbutanenitrile;hydrate
SMILESCSCCC(N)C#N.O
InChIInChI=1S/C5H10N2S.H2O/c1-8-3-2-5(7)4-6;/h5H,2-3,7H2,1H3;1H2
InChIKeyLQJKEPXSUBTKON-UHFFFAOYSA-N
MW148.23 g/mol
LogP-0.23
Rot. Bonds3

About 2-amino-4-methylsulfanylbutanenitrile;hydrate

2-amino-4-methylsulfanylbutanenitrile;hydrate (PubChem CID 141354426) has the molecular formula C5H12N2OS and a molecular weight of 148.23 g/mol. Its IUPAC name is 2-amino-4-methylsulfanylbutanenitrile;hydrate.

Molecular Properties

Compound Name2-amino-4-methylsulfanylbutanenitrile;hydrate
PubChem CID141354426
Molecular FormulaC5H12N2OS
Molecular Weight148.23 g/mol
Exact Mass148.07
IUPAC Name2-amino-4-methylsulfanylbutanenitrile;hydrate
SMILESCSCCC(N)C#N.O
InChIInChI=1S/C5H10N2S.H2O/c1-8-3-2-5(7)4-6;/h5H,2-3,7H2,1H3;1H2
InChIKeyLQJKEPXSUBTKON-UHFFFAOYSA-N
XLogP-0.23
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-amino-4-methylsulfanylbutanenitrile;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-4-methylsulfanylbutanenitrile;ethane;molecular hydrogen
CID 142227893
2-[(1-cyano-3-methylsulfanylpropyl)amino]-4-methylsulfanylbutanenitrile
CID 22908329
ethyl 2-cyano-4-methylsulfanylbutanoate
CID 14585617
(2S)-2-amino-N-cyano-4-methylsulfanylbutanamide
CID 79193616
(2S)-2-amino-N-(cyanomethyl)-4-methylsulfanylbutanamide
CID 61252327
(4S)-4-amino-2,2-dimethyl-6-methylsulfanyl-3-oxohexanenitrile
CID 151936655
(4S)-4-amino-2-(dimethoxymethyl)-6-methylsulfanyl-3-oxohexanenitrile
CID 150370198
(2S,3S)-3-amino-5-methylsulfanyl-2-morpholin-4-ylpentanenitrile
CID 101085416
4,4-dimethyl-1-methylsulfanylpentan-3-amine
CID 58482801
3-methylsulfanylpropane-1,1-diol;hydrate
CID 162477816
ethane;1-methylimino-4-methylsulfanylbutan-2-amine
CID 142239476
2-amino-4-methylsulfanylbutanoic acid;sulfane;hydrate
CID 174389151

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfanylbutanenitrile;hydrate?
The IUPAC name of 2-amino-4-methylsulfanylbutanenitrile;hydrate (CID 141354426) is 2-amino-4-methylsulfanylbutanenitrile;hydrate.
What is the SMILES notation for 2-amino-4-methylsulfanylbutanenitrile;hydrate?
The canonical SMILES for 2-amino-4-methylsulfanylbutanenitrile;hydrate is CSCCC(N)C#N.O.
What is the InChIKey of 2-amino-4-methylsulfanylbutanenitrile;hydrate?
The InChIKey is LQJKEPXSUBTKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2S.H2O/c1-8-3-2-5(7)4-6;/h5H,2-3,7H2,1H3;1H2.
What are the key properties of 2-amino-4-methylsulfanylbutanenitrile;hydrate?
2-amino-4-methylsulfanylbutanenitrile;hydrate has a molecular weight of 148.23 g/mol, XLogP of -0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfanylbutanenitrile;hydrate is sourced from PubChem (CID 141354426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).